| Sunday evening |
| 6:00 PM |
Dinner |
| 7:00 PM |
Welcoming Remarks
Gerald Maggiora, Pharmacia & Upjohn
M. Katharine Holloway, Merck Research Laboratories |
| Data Mining and Knowledge Base Development |
| Chair: Jon Mason, Bristol-Myers Squibb |
| 7:30 PM |
Latent Semantic Structure Indexing (LaSSI)
Richard Hull, Merck Research Laboratories |
| 8:30 PM |
Automating Knowledge Discovery for Lead Identification and Analysis from HTS
Susan Bassett, BioReason |
| 9:30 PM |
Reception hosted by
Gerald Maggiora, Pharmacia & Upjohn
M. Katharine Holloway, Merck Research Laboratories |
| Monday Morning |
| 7:30 AM |
Breakfast |
| 8:30 AM |
Group Photograph |
| QSAR Variable Selection and Improved QSAR Methods |
| Chair: Alex Tropsha, University of North Carolina |
| 9:00 AM |
Extracting Knowledge from Large High Throughput Screening Datasets
George Seibel, SmithKline Beecham Pharmaceuticals |
| 10:00 AM |
Break |
| 10:30 AM |
Probability Modeling in High Throughput Discovery
Paul LaBute, Chemical Computing Group |
| 11:30 AM |
New Techniques for use in QSAR and substructure searching
Paul Lyne, Oxford University |
| 12:30 PM |
Lunch |
| Monday Evening |
| 4:00 PM |
Poster Session I
Chair: Hugo Kubinyi, BASF AG |
| 6:00 PM |
Dinner |
| Similarity, Diversity, and Library Design |
| Chair: Bob Sheridan, Merck Research Laboratories |
| 7:30 PM |
Thoughts on Diverse Library Design: Activity Based Validations of Diversity Metrics
Dora Schnur, Bristol-Myers Squibb |
| 8:30 PM |
Similarity and Diversity in the Design of Synthetic Polymer Libraries
Charles Reynolds, Rohm and Haas |
| Tuesday Morning |
| 7:30 AM |
Breakfast |
| Computing Ligand-Receptor Binding Affinity |
| Chair: Rebecca Wade, EMBL |
| 9:00 AM |
Docking and Scoring - Competitive Tools in Drug Discovery?
Ingo Muegge, Bayer US |
| 10:00 AM |
Break |
| 10:30 AM |
Modeling Protein and Ligand Flexibility and Binding Site Solvation When Screening Large Databases for Ligands
Leslie Kuhn, Michigan State University |
| 11:30 AM |
Prediction of free energy of binding for charged ligands using the Linear Response Approximation Method
Lakshmi Narasimhan, Parke-Davis |
| 12:30 PM |
Lunch |
| Tuesday Evening |
| 4:00 PM |
Poster Session II
Chair: Antonia Tavares do Amaral, University of Sao Paolo |
| 6:00 PM |
Dinner |
| Computer-Aided Molecular Design |
| Chair: Daniel Kleier, DuPont |
| 7:30 PM |
Structure-Based Design of Inhibitors for a Fungicide Target: Scytalone Dehydratase
James Chen, Wyeth-Ayerst |
| 8:30 PM |
Locating binding sites on the surface of a protein
Carla Mattos, North Carolina State University |
| Wednesday Morning |
| 7:30 AM |
Breakfast |
| The Nature of Biologically Active Molecules |
| Chair: Christopher Lipinski, Pfizer Central Research |
| 9:00 AM |
Biologically active molecules that cross the BBB: Designing Combinatorial Libraries with CNS Activity
Ajay, Vertex Pharmaceuticals |
| 10:00 AM |
Break |
| 10:30 AM |
Direct and Indirect Modeling Approaches for Membrane Transport Proteins
Peter Swaan, Ohio State University |
| 11:30 AM |
Predicting Drug-Drug Interactions In Silico
Sean Ekins, Pfizer Central Research |
| 12:30 PM |
Lunch |
| Wednesday Evening |
| 4:00 PM |
Poster Session III
Chair: Gabriele Cruciani, University of Perugia |
| 6:00 PM |
Dinner |
| New Developments |
| Chair: Ferran Sanz, I.M.I.M. |
| 7:30 PM |
Accurate Properties Predictions with a Few Powerful Descriptors from Rapid Monte Carlo Simulations
William Jorgensen, Yale University |
| 8:30 PM |
Coevolutionary Analysis of Resistance-Evading HIV-1 Protease Inhibitors
David Goodsell, The Scripps Research Institute |
| Thursday Morning |
| 7:30 AM |
Breakfast |
| 3-D Pharmacophore Perception |
| Chair: Yvonne Martin, Abbott Laboratories |
| 9:00 AM |
Molecular Similarity by Feature Trees: Methods and Applications
Matthias Rarey, GMD |
| 10:00 AM |
Break |
| 10:30 AM |
The Principle of Selectivity and Its Use in DANTE Pharmacophore Discovery
John van Drie, Pharmacia & Upjohn |
| 11:30 AM |
Pharmacophore Discovery Using Inductive Logic Programming
Paul Finn, Prolifix |
| 12:30 PM |
Lunch |
| Thursday Evening |
| 4:00 PM |
Poster Session IV
Chair: Curt Breneman, Rensselaer Polytechnic Institute |
| 6:00 PM |
Dinner |
| Evening 'Wrap-Up' Session |
| Co-Chairs: Gerry Maggiora, Pharmacia & Upjohn & M. Katharine Holloway, Merck Research Laboratories |
| 7:30 PM |
Remarks of the Past Chair
Herschel Weintraub, Weintraub Associates |
| 8:30 PM |
Informal Discussion |
| Friday Morning |
| 7:30 AM |
Breakfast |
| 9:00 AM |
Departure |
